>compound But-3-enylglucosinolate_But-3-enylglucosinolate
#instrument UPLC Q-Tof Premier, Waters
>formula C11H19NO9S2
#smiles C=CCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
#RECORD LC-ESI-QTOF_train_data/PR100426.txt;LC-ESI-QTOF_train_data/PR100883.txt
>charge 1
>ionization [M+K]+
>parentmass 412.0138

>collision 5-60
98.9568 15.56
99.4915 3.487
105.0457 1.933
121.0397 3.976
122.9314 1.733
158.9632 7.325
314.8909 6.97
331.9902 12.97
411.006 7.889
411.0872 18.65
411.9225 7.041
412.0154 8.75
412.0853 6.037

>collision 5-60
63.9637 3.586
79.9599 2.746
95.9541 3.059
96.9628 2.031
134.9161 7.149
247.945 15.94
409.9982 1.852

